N-[1-({[2-(furan-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 324968
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCCc1occc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C18H18N4O3/c23-17(19-9-8-16-7-4-10-25-16)13-22-12-15(11-20-22)21-18(24)14-5-2-1-3-6-14/h1-7,10-12H,8-9,13H2,(H,19,23)(H,21,24)
• InChIKey: SAIQJMCAHAPSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(furan-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: N-[1-({[2-(furan-2-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• Synonyms: N-[1-(2-{[2-(2-furyl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.23237
• LogD (pH = 7.4): 1.2323867
• Log P: 1.232387
• Molar Refractivity: 105.1673 cm^3
• Polarizability: 34.802776 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -3.97
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 7